2-[4-[(5-nitro-2-pentylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid

C28H26N4O4 — CID 90670085

IUPAC2-[4-[(5-nitro-2-pentylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid
SMILESCCCCCc1nc2cc([N+](=O)[O-])ccc2n1Cc1cccc2c1ccn2-c1ccccc1C(=O)O
InChIInChI=1S/C28H26N4O4/c1-2-3-4-12-27-29-23-17-20(32(35)36)13-14-26(23)31(27)18-19-8-7-11-24-21(19)15-16-30(24)25-10-6-5-9-22(25)28(33)34/h5-11,13-17H,2-4,12,18H2,1H3,(H,33,34)
InChIKeyCSXXIFVIFCAYQC-UHFFFAOYSA-N
MW482.54 g/mol
LogP6.37
Rot. Bonds9

About 2-[4-[(5-nitro-2-pentylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid

2-[4-[(5-nitro-2-pentylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid (PubChem CID 90670085) has the molecular formula C28H26N4O4 and a molecular weight of 482.54 g/mol. Its IUPAC name is 2-[4-[(5-nitro-2-pentylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(5-nitro-2-pentylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid
PubChem CID90670085
Molecular FormulaC28H26N4O4
Molecular Weight482.54 g/mol
Exact Mass482.20
IUPAC Name2-[4-[(5-nitro-2-pentylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid
SMILESCCCCCc1nc2cc([N+](=O)[O-])ccc2n1Cc1cccc2c1ccn2-c1ccccc1C(=O)O
InChIInChI=1S/C28H26N4O4/c1-2-3-4-12-27-29-23-17-20(32(35)36)13-14-26(23)31(27)18-19-8-7-11-24-21(19)15-16-30(24)25-10-6-5-9-22(25)28(33)34/h5-11,13-17H,2-4,12,18H2,1H3,(H,33,34)
InChIKeyCSXXIFVIFCAYQC-UHFFFAOYSA-N
XLogP6.37
TPSA103.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.54
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-nitro-2-pentylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid?
The IUPAC name of 2-[4-[(5-nitro-2-pentylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid (CID 90670085) is 2-[4-[(5-nitro-2-pentylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid.
What is the SMILES notation for 2-[4-[(5-nitro-2-pentylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid?
The canonical SMILES for 2-[4-[(5-nitro-2-pentylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid is CCCCCc1nc2cc([N+](=O)[O-])ccc2n1Cc1cccc2c1ccn2-c1ccccc1C(=O)O.
What is the InChIKey of 2-[4-[(5-nitro-2-pentylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid?
The InChIKey is CSXXIFVIFCAYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O4/c1-2-3-4-12-27-29-23-17-20(32(35)36)13-14-26(23)31(27)18-19-8-7-11-24-21(19)15-16-30(24)25-10-6-5-9-22(25)28(33)34/h5-11,13-17H,2-4,12,18H2,1H3,(H,33,34).
What are the key properties of 2-[4-[(5-nitro-2-pentylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid?
2-[4-[(5-nitro-2-pentylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid has a molecular weight of 482.54 g/mol, XLogP of 6.37, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-nitro-2-pentylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid is sourced from PubChem (CID 90670085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).